Relja Surucic, Ivana Jevtic, Tatjana Stanojkovic, Jelena Popovic-Djordjevic
With the increasing global burden of diabetes mellitus type 2, the search for the new drugs, with better pharmacological profile is continued. As a part of this surge, the synthesis, pharmacological in vitro and computational evaluation of five, simple carbamate derivatives, against carbohydrate digestive enzyme ?-glucosidase, is disclosed herein. Results of the experimental and computational assessment indicated that examined carbamates deterred the activity of ?-glucosidase with acceptable IC50 values ranging from 65.34 to 79.89 ?M compared to a standard drug acarbose (109.71 ?M). Similarly, studied compounds displayed in silico binding affinity for ?-glucosidase enzyme with significant binding energies. Preliminary toxicity profiles of studied carbamates against three cancerous cell lines indicated their poor activity, suggesting that significant structural modifications have to be made to improve their anticancer efficiency. Results of the present study indicate that examined carbamates were able to virtually or experimentally interact with an important target of diabetes mellitus type 2. Additionally, a new pharmacophore model is proposed featuring hydrogen bond donating carbamate -NH group, hydrogen bond accepting carbamate -OCH3 group and hydrophobic stabilization of aromatic moieties.
{"title":"Antidiabetic potential of simple carbamate derivatives: Comparative experimental and computational study","authors":"Relja Surucic, Ivana Jevtic, Tatjana Stanojkovic, Jelena Popovic-Djordjevic","doi":"10.2298/jsc220923058s","DOIUrl":"https://doi.org/10.2298/jsc220923058s","url":null,"abstract":"With the increasing global burden of diabetes mellitus type 2, the search for the new drugs, with better pharmacological profile is continued. As a part of this surge, the synthesis, pharmacological in vitro and computational evaluation of five, simple carbamate derivatives, against carbohydrate digestive enzyme ?-glucosidase, is disclosed herein. Results of the experimental and computational assessment indicated that examined carbamates deterred the activity of ?-glucosidase with acceptable IC50 values ranging from 65.34 to 79.89 ?M compared to a standard drug acarbose (109.71 ?M). Similarly, studied compounds displayed in silico binding affinity for ?-glucosidase enzyme with significant binding energies. Preliminary toxicity profiles of studied carbamates against three cancerous cell lines indicated their poor activity, suggesting that significant structural modifications have to be made to improve their anticancer efficiency. Results of the present study indicate that examined carbamates were able to virtually or experimentally interact with an important target of diabetes mellitus type 2. Additionally, a new pharmacophore model is proposed featuring hydrogen bond donating carbamate -NH group, hydrogen bond accepting carbamate -OCH3 group and hydrophobic stabilization of aromatic moieties.","PeriodicalId":17489,"journal":{"name":"Journal of The Serbian Chemical Society","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135360531","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This study aimed to examine the effect of pictorial based learning (PcBL) on conceptual change in the topic of chemical kinetics. The four-tier instrument (FTDICK) previously developed was deployed to map conceptual change within chemical kinetics concepts. First-year chemistry students at an Indonesian university formed an experimental and a control group. The experimental group experienced the PcBL approach while the control one experienced direct instruction (DI). The conceptual changes demonstrated by the two groups are classified into four categories, namely complete, partial, false and random. Complete conceptual change (CCC) had the highest occurrence rate among the four categories. However, generalising that PcBL and DI are influential in promoting conceptual change in the field of chemical kinetics may be too ambitious. Therefore, further research is needed to reach that conclusion. The effectiveness of PcBL and DI in promoting conceptual change in this study was almost equal. However, in answering the FTDICK questions, the PcBL students showed a better performance reflecting more sound scientific understanding than DI students did.
{"title":"Pictorial based learning: Promoting conceptual change in chemical kinetics","authors":"Habiddin Habiddin, Herunata Herunata, Oktavia Sulistina, Aceng Haetami, Maysara Maysara, Dušica D. Rodić","doi":"10.2298/jsc220403070h","DOIUrl":"https://doi.org/10.2298/jsc220403070h","url":null,"abstract":"This study aimed to examine the effect of pictorial based learning (PcBL) on conceptual change in the topic of chemical kinetics. The four-tier instrument (FTDICK) previously developed was deployed to map conceptual change within chemical kinetics concepts. First-year chemistry students at an Indonesian university formed an experimental and a control group. The experimental group experienced the PcBL approach while the control one experienced direct instruction (DI). The conceptual changes demonstrated by the two groups are classified into four categories, namely complete, partial, false and random. Complete conceptual change (CCC) had the highest occurrence rate among the four categories. However, generalising that PcBL and DI are influential in promoting conceptual change in the field of chemical kinetics may be too ambitious. Therefore, further research is needed to reach that conclusion. The effectiveness of PcBL and DI in promoting conceptual change in this study was almost equal. However, in answering the FTDICK questions, the PcBL students showed a better performance reflecting more sound scientific understanding than DI students did.","PeriodicalId":17489,"journal":{"name":"Journal of The Serbian Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68514090","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Saša A. Horvat, V. Popovic, Dušica D. Rodić, Tamara N. Rončević
This research was aimed to analyse the current state in primary and secondary schools in the Republic of Serbia regarding chemistry teachers? initial education and self-perceived competencies. As an instrument, a questionnaire of 20 questions was used, which was prepared in the form of a Google questionnaire. The questions were divided into five groups to examine data on the structure of chemistry teachers (gender, age, place and school where they teach), the level of education obtained and the method of acquisition and acquired competencies, and finally the personal opinion of chemistry teachers about the teaching profession, advantages, disadvantages and possible recommendations to his/her students in terms of choosing this profession as a possible career. The questionnaire was sent to 1537 schools and 497 chemistry teachers took part in the questionnaire. The results showed that chemistry teachers are predominantly women, mostly aged 36- 55, full-time employed and with an average working experience of over 11 years. Most teachers have appropriate education and acquired competencies. They cite working with children as the biggest advantage of the teaching profession while as the biggest disadvantage, they report a constant increase in the volume of administration from year to year.
{"title":"Analysis of the initial education of chemistry teachers and their attitudes towards teaching in the Republic of Serbia","authors":"Saša A. Horvat, V. Popovic, Dušica D. Rodić, Tamara N. Rončević","doi":"10.2298/jsc220822039h","DOIUrl":"https://doi.org/10.2298/jsc220822039h","url":null,"abstract":"This research was aimed to analyse the current state in primary and secondary schools in the Republic of Serbia regarding chemistry teachers? initial education and self-perceived competencies. As an instrument, a questionnaire of 20 questions was used, which was prepared in the form of a Google questionnaire. The questions were divided into five groups to examine data on the structure of chemistry teachers (gender, age, place and school where they teach), the level of education obtained and the method of acquisition and acquired competencies, and finally the personal opinion of chemistry teachers about the teaching profession, advantages, disadvantages and possible recommendations to his/her students in terms of choosing this profession as a possible career. The questionnaire was sent to 1537 schools and 497 chemistry teachers took part in the questionnaire. The results showed that chemistry teachers are predominantly women, mostly aged 36- 55, full-time employed and with an average working experience of over 11 years. Most teachers have appropriate education and acquired competencies. They cite working with children as the biggest advantage of the teaching profession while as the biggest disadvantage, they report a constant increase in the volume of administration from year to year.","PeriodicalId":17489,"journal":{"name":"Journal of The Serbian Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68515360","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Marinela Sokarda-Slavic, Vanja Ralic, B. Nastasijević, Milica Matijević, Z. Vujčić, Aleksandra Margetić
Poly(?-glutamic acid) (PGA), naturally produced by Bacillus species, is a biodegradable, non-toxic, biocompatible, and non-immunogenic negatively charged polymer. Due to its properties, it has found various applications in the food, cosmetic and pharmaceutical industries. In this work, Bacillus subtilis 17B was selected as the best PGA producer among fifty wild-types Bacillus strains tested and characterized as a glutamate-independent producer. The production of PGA by the newly identified strain was optimized and increased tenfold using the Box-Behnken experimental design. The purity of PGA after recovery and purification from the fermentation broth was confirmed by SDS-PAGE followed by Methylene Blue staining. PGA was characterized by ESI MS and used for the preparation of a new nanocomposite with TiO2. The synthesis of PGA/TiO2 nanocomposite, its structural analysis, and cytotoxic effect on the cervical cancer cell line (HeLa cell) was investigated to determine the potential anti-cancer usage of this newly prepared material. Encouraging, PGA/TiO2 nanocomposite showed an increased cytotoxic effect compared to TiO2 alone.
{"title":"A novel PGA/TiO2 nanocomposite prepared with poly(γ-glutamic acid) from the newly isolated Bacillus subtilis 17B strain","authors":"Marinela Sokarda-Slavic, Vanja Ralic, B. Nastasijević, Milica Matijević, Z. Vujčić, Aleksandra Margetić","doi":"10.2298/jsc221116011s","DOIUrl":"https://doi.org/10.2298/jsc221116011s","url":null,"abstract":"Poly(?-glutamic acid) (PGA), naturally produced by Bacillus species, is a biodegradable, non-toxic, biocompatible, and non-immunogenic negatively charged polymer. Due to its properties, it has found various applications in the food, cosmetic and pharmaceutical industries. In this work, Bacillus subtilis 17B was selected as the best PGA producer among fifty wild-types Bacillus strains tested and characterized as a glutamate-independent producer. The production of PGA by the newly identified strain was optimized and increased tenfold using the Box-Behnken experimental design. The purity of PGA after recovery and purification from the fermentation broth was confirmed by SDS-PAGE followed by Methylene Blue staining. PGA was characterized by ESI MS and used for the preparation of a new nanocomposite with TiO2. The synthesis of PGA/TiO2 nanocomposite, its structural analysis, and cytotoxic effect on the cervical cancer cell line (HeLa cell) was investigated to determine the potential anti-cancer usage of this newly prepared material. Encouraging, PGA/TiO2 nanocomposite showed an increased cytotoxic effect compared to TiO2 alone.","PeriodicalId":17489,"journal":{"name":"Journal of The Serbian Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68515750","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Luka M. Breberina, M. Nikolic, S. Stojanovic, M. Zlatovic
The influences of ?-? interactions in phycocyanin proteins and their environmental preferences were analyzed. The observations indicate that the majority of the aromatic residues in phycocyanin proteins are involved in ?-? interactions. Phe and Tyr residues were found to be involved in ?-? interactions much more frequently than Trp or His. Similarly, the Phe-Phe and Tyr-Tyr ?-? interacting pair had the highest frequency of occurrence. In addition to ?-? interactions, the aromatic residues also form ?-networks in phycocyanins. The ?-? interactions are most favorable at the pair distance range of 5.5-7 ?, with a clear preference for T-shaped ring arrangements. Using ab initio calculations, we observed that most of the ?-? interactions have energy from 0 to -10 kJ mol-1. Stabilization centers for these proteins showed that all residues found in ?-? interactions are important in locating one or more such centers. ?-? interacting residues are evolutionary conserved. The results obtained from this study will be beneficial in further understanding the structural stability and eventual development of protein engineering of phycocyanins.
{"title":"On the importance of π-π interactions in the structural stability of phycocyanins","authors":"Luka M. Breberina, M. Nikolic, S. Stojanovic, M. Zlatovic","doi":"10.2298/jsc221201008b","DOIUrl":"https://doi.org/10.2298/jsc221201008b","url":null,"abstract":"The influences of ?-? interactions in phycocyanin proteins and their environmental preferences were analyzed. The observations indicate that the majority of the aromatic residues in phycocyanin proteins are involved in ?-? interactions. Phe and Tyr residues were found to be involved in ?-? interactions much more frequently than Trp or His. Similarly, the Phe-Phe and Tyr-Tyr ?-? interacting pair had the highest frequency of occurrence. In addition to ?-? interactions, the aromatic residues also form ?-networks in phycocyanins. The ?-? interactions are most favorable at the pair distance range of 5.5-7 ?, with a clear preference for T-shaped ring arrangements. Using ab initio calculations, we observed that most of the ?-? interactions have energy from 0 to -10 kJ mol-1. Stabilization centers for these proteins showed that all residues found in ?-? interactions are important in locating one or more such centers. ?-? interacting residues are evolutionary conserved. The results obtained from this study will be beneficial in further understanding the structural stability and eventual development of protein engineering of phycocyanins.","PeriodicalId":17489,"journal":{"name":"Journal of The Serbian Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68516279","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Sulfotransferases (SULTs) are enzymes involved in phase II of the metabolism of xenobiotics. Single nucleotide polymorphisms were identified for genes encoding the SULTs leading to allozymes with modified sulfating activity. This study aims to analyze the effects of the most frequently identified amino acid mutations in the sequences of enzymes belonging to the SULT1 family on their local properties and structural stability. The outcomes reveal that single point mutations alter the local hydrophobicity and flexibility, mainly due to destabilization of the protein structures, and consequently may lead to changes in the dynamic of the active site activity reducing the affinity for the substrate. Elucidation of how the single point mutations influence the activity of enzymes contributes to understanding the molecular basis of the specificity of enzymatic activity and mitigating anomalies in the metabolism of xenobiotics.
{"title":"Impaired local hydrophobicity, structural stability and conformational flexibility due to point mutations in sult1 family of enzymes","authors":"Silvana Ceauranu, V. Ostafe, A. Isvoran","doi":"10.2298/jsc230210022c","DOIUrl":"https://doi.org/10.2298/jsc230210022c","url":null,"abstract":"Sulfotransferases (SULTs) are enzymes involved in phase II of the metabolism of xenobiotics. Single nucleotide polymorphisms were identified for genes encoding the SULTs leading to allozymes with modified sulfating activity. This study aims to analyze the effects of the most frequently identified amino acid mutations in the sequences of enzymes belonging to the SULT1 family on their local properties and structural stability. The outcomes reveal that single point mutations alter the local hydrophobicity and flexibility, mainly due to destabilization of the protein structures, and consequently may lead to changes in the dynamic of the active site activity reducing the affinity for the substrate. Elucidation of how the single point mutations influence the activity of enzymes contributes to understanding the molecular basis of the specificity of enzymatic activity and mitigating anomalies in the metabolism of xenobiotics.","PeriodicalId":17489,"journal":{"name":"Journal of The Serbian Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68517052","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
J. Scepanovic, Pavlovic Pantovic, Darko Vuksanovic, G. Šekularac, M. Pavlovic
This research discusses the corrosion behavior of as-cast Al alloys with different Mg content by potentiostatic electrochemical impedance spectroscopy (PEIS). The complex plane spectra of all samples feature a high-frequency loop, followed by semi-infinite diffusion impedance characteristics at low frequencies, with the corrosion-induced formation of a defined porous structure of a layer making finite diffusion through the pores dominant upon prolonged exposure. The most compact layer causes the most pronounced and well-resolved finite diffusion features in the impedance spectra of the sample with the highest Mg content, while the sample with the lowest Mg content has a highly porous layer unable to slow down the corrosion rate at the layer/sample surface interface. The highest layer capacitance and diffusion admittance are found in the sample with the highest Mg content, with a more adherent protective film expected to form. However, the growth rate of the layer was not adequate for the remarkable closing of the pits, indicating the weakness of this sample towards pit activity. The results show that increasing Mg content improves corrosion resistance and clearly separates bulky corrosion from localized pitting corrosion, but it also increases the thickness of a more compact, poorly adhesive layer.
{"title":"Impedance response of aluminum alloys with varying Mg content in Al-Mg systems during exposure to chloride corrosion environment","authors":"J. Scepanovic, Pavlovic Pantovic, Darko Vuksanovic, G. Šekularac, M. Pavlovic","doi":"10.2298/jsc230505031s","DOIUrl":"https://doi.org/10.2298/jsc230505031s","url":null,"abstract":"This research discusses the corrosion behavior of as-cast Al alloys with different Mg content by potentiostatic electrochemical impedance spectroscopy (PEIS). The complex plane spectra of all samples feature a high-frequency loop, followed by semi-infinite diffusion impedance characteristics at low frequencies, with the corrosion-induced formation of a defined porous structure of a layer making finite diffusion through the pores dominant upon prolonged exposure. The most compact layer causes the most pronounced and well-resolved finite diffusion features in the impedance spectra of the sample with the highest Mg content, while the sample with the lowest Mg content has a highly porous layer unable to slow down the corrosion rate at the layer/sample surface interface. The highest layer capacitance and diffusion admittance are found in the sample with the highest Mg content, with a more adherent protective film expected to form. However, the growth rate of the layer was not adequate for the remarkable closing of the pits, indicating the weakness of this sample towards pit activity. The results show that increasing Mg content improves corrosion resistance and clearly separates bulky corrosion from localized pitting corrosion, but it also increases the thickness of a more compact, poorly adhesive layer.","PeriodicalId":17489,"journal":{"name":"Journal of The Serbian Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68517607","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The aim of this paper was to examine the effects of the application of online material on the Br?nsted-Lowry theory of acids and bases on the active construction of knowledge in first-grade grammar school students during the COVID-19 pandemic. The online material was designed to enable students: (a) to learn the teaching material in smaller parts; (b) to assess the acquired knowledge after each part of the teaching material; (c) to progress through the lesson at their own pace; (d) to visualise and interrelate the macroscopic, submicroscopic and symbolic representations of the contents about acids and bases by using a video recording and illustrations; (e) to re-examine the accuracy of the given answers. The research sample consisted of 122 first-grade grammar school students, who learnt about the Br?nsted-Lowry theory for the first time. The instruments used in this research study were two tests (a pre-test and a post-test), the validity of which was examined by two university professors and two grammar school chemistry teachers. The applied approach enabled the active construction of knowledge in the majority of students, while it provided the teachers with an insight into the progress and outcomes of the process.
{"title":"The effects of online learning about the Brønsted-Lowry theory of acids and bases in the first grade of grammar school during the COVID-19 pandemic","authors":"Ana-Andrea Holik, Dragica Trivic","doi":"10.2298/jsc230330059h","DOIUrl":"https://doi.org/10.2298/jsc230330059h","url":null,"abstract":"The aim of this paper was to examine the effects of the application of online material on the Br?nsted-Lowry theory of acids and bases on the active construction of knowledge in first-grade grammar school students during the COVID-19 pandemic. The online material was designed to enable students: (a) to learn the teaching material in smaller parts; (b) to assess the acquired knowledge after each part of the teaching material; (c) to progress through the lesson at their own pace; (d) to visualise and interrelate the macroscopic, submicroscopic and symbolic representations of the contents about acids and bases by using a video recording and illustrations; (e) to re-examine the accuracy of the given answers. The research sample consisted of 122 first-grade grammar school students, who learnt about the Br?nsted-Lowry theory for the first time. The instruments used in this research study were two tests (a pre-test and a post-test), the validity of which was examined by two university professors and two grammar school chemistry teachers. The applied approach enabled the active construction of knowledge in the majority of students, while it provided the teachers with an insight into the progress and outcomes of the process.","PeriodicalId":17489,"journal":{"name":"Journal of The Serbian Chemical Society","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135400055","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
More efforts have been directed towards the discovery of selective COX-1 inhibitors due to recent works highlighting the involvement of COX-1 in the pathogenesis of pain, neuroinflammation, cancer and cardiovascular disorders. In this context, this paper aims to describe 2-pyrazolines endowed with selective COX-1 inhibitory potency. An efficient microwave-assisted protocol was applied for the preparation of a series of pyrazolines, which were tested for their COX-1 and COX-2 inhibitory effects using a colorimetric assay. The cytotoxic properties of the most potent derivatives on NIH/3T3 fibroblast cells were determined using MTT method. 1-(3-Fluorophenyl)-5-(3,4-methylen-dioxyphenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazole (2g) and 1-(3-bromophe-nyl)-5-(3,4-methylendioxyphenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazole (2h) were determined as selective COX-1 inhibitors. According to the in silico data obtained from Schr?dinger's QikProp module, both compounds are estimated to possess favorable oral bioavailability and drug-likeness. This work could be a rational guideline for further modifications at different sites on 2-pyrazoline motif to bring out a new class of selective COX-1 inhibitors.
{"title":"Microwave-assisted synthesis of a series of 4,5-dihydro-1H-pyrazoles endowed with selective COX-1 inhibitory potency","authors":"M. Altıntop, H. Temel, A. Özdemir","doi":"10.2298/jsc220907001a","DOIUrl":"https://doi.org/10.2298/jsc220907001a","url":null,"abstract":"More efforts have been directed towards the discovery of selective COX-1 inhibitors due to recent works highlighting the involvement of COX-1 in the pathogenesis of pain, neuroinflammation, cancer and cardiovascular disorders. In this context, this paper aims to describe 2-pyrazolines endowed with selective COX-1 inhibitory potency. An efficient microwave-assisted protocol was applied for the preparation of a series of pyrazolines, which were tested for their COX-1 and COX-2 inhibitory effects using a colorimetric assay. The cytotoxic properties of the most potent derivatives on NIH/3T3 fibroblast cells were determined using MTT method. 1-(3-Fluorophenyl)-5-(3,4-methylen-dioxyphenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazole (2g) and 1-(3-bromophe-nyl)-5-(3,4-methylendioxyphenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazole (2h) were determined as selective COX-1 inhibitors. According to the in silico data obtained from Schr?dinger's QikProp module, both compounds are estimated to possess favorable oral bioavailability and drug-likeness. This work could be a rational guideline for further modifications at different sites on 2-pyrazoline motif to bring out a new class of selective COX-1 inhibitors.","PeriodicalId":17489,"journal":{"name":"Journal of The Serbian Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68514985","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Putra Tjitda, F. Nitbani, Dominus Mbunga, T. Wahyuningsih
Multi-drug resistant (MDR) and extensively-drug resistant (XDR) as a result of continuous use of antibiotics encourage the development of new antimycobacterial drugs. In this study, 13 flavonoid compounds from the flamboyant leaf plant were studied for their inhibitory properties of MtKasA, MtDprE, and MtPank which are significant enzymes in Mycobacterium tuberculosis, as well as for their molecular docking, molecular dynamics, and prediction of ADMET-drug likeness. The results of molecular docking studies revealed that compound F13 (Apigenin) was the most potent compound because it was able to bind the most amino acids as indicated by the native ligand of each enzyme. Molecular dynamics studies showed that compound F13 forms a stable complex with MtKasA. The results of the ADMET-Drug Likeness analysis concluded that compound F13 was the most promising compound. Overall, compound F13 has the potential to be used as a treatment therapy against Mycobacterium tuberculosis.
{"title":"Natural flavonoids in delonix regia leaf as an antimycobacterial agent: An in silico study","authors":"Putra Tjitda, F. Nitbani, Dominus Mbunga, T. Wahyuningsih","doi":"10.2298/jsc220913045t","DOIUrl":"https://doi.org/10.2298/jsc220913045t","url":null,"abstract":"Multi-drug resistant (MDR) and extensively-drug resistant (XDR) as a result of continuous use of antibiotics encourage the development of new antimycobacterial drugs. In this study, 13 flavonoid compounds from the flamboyant leaf plant were studied for their inhibitory properties of MtKasA, MtDprE, and MtPank which are significant enzymes in Mycobacterium tuberculosis, as well as for their molecular docking, molecular dynamics, and prediction of ADMET-drug likeness. The results of molecular docking studies revealed that compound F13 (Apigenin) was the most potent compound because it was able to bind the most amino acids as indicated by the native ligand of each enzyme. Molecular dynamics studies showed that compound F13 forms a stable complex with MtKasA. The results of the ADMET-Drug Likeness analysis concluded that compound F13 was the most promising compound. Overall, compound F13 has the potential to be used as a treatment therapy against Mycobacterium tuberculosis.","PeriodicalId":17489,"journal":{"name":"Journal of The Serbian Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68515199","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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